3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
-1.4263 2.5884 0.4806 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5219 -0.5938 -3.3715 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3242 2.1239 -1.6090 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3901 4.6099 1.3522 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1389 -1.5265 0.7366 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0621 -4.7536 0.3180 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1489 -4.9230 2.8141 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8010 -1.0057 -1.8187 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3687 0.3426 0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7193 -0.5437 -0.9898 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2046 -0.4881 -0.5713 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3496 0.8572 -1.1561 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7130 0.8395 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1011 1.6671 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6247 1.8676 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3530 1.1380 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8808 0.3225 -0.1083 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8811 -1.3918 -2.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8418 1.5047 -0.3951 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0623 2.4092 0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9181 -1.6810 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8552 0.8014 -1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1750 3.1113 0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8180 3.3947 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2889 -0.4701 1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3174 1.1929 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0484 -2.6862 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5266 -1.7663 1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7873 -3.7770 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2654 -2.8570 2.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8917 0.2285 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1039 1.8689 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3958 -3.8624 1.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2525 -0.0600 -1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3881 5.5610 1.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4646 1.5806 0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0389 0.6160 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6420 -4.5898 -0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9277 -1.6497 -2.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2941 -1.0605 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6223 -0.6078 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8688 1.3954 -1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5915 2.6449 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5195 1.1607 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7967 -0.3169 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9202 -1.7130 -2.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2557 -2.2897 -2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6810 1.8730 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0751 0.2482 -2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3977 0.3381 -0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9412 3.8372 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8105 0.1473 1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4270 -0.9083 1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6056 -2.5704 -1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2015 -0.9904 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6376 -1.1392 -4.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2801 2.0702 -1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7449 -2.9101 3.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2324 -0.2593 -1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6881 2.6226 1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3793 -2.0234 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8653 6.4637 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0121 5.8457 0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9833 5.2029 2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0659 2.1140 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6555 -4.8125 3.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2806 -3.7013 -1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2903 -5.4550 -1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1188 -4.6007 -1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7503 0.9053 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5301 -2.3707 -3.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1460 -2.2210 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5182 -0.9417 -3.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 18 1 0 0 0 0
2 56 1 0 0 0 0
3 22 1 0 0 0 0
3 57 1 0 0 0 0
4 24 1 0 0 0 0
4 35 1 0 0 0 0
5 25 1 0 0 0 0
5 61 1 0 0 0 0
6 29 1 0 0 0 0
6 38 1 0 0 0 0
7 33 1 0 0 0 0
7 66 1 0 0 0 0
8 34 1 0 0 0 0
8 39 1 0 0 0 0
9 37 1 0 0 0 0
9 70 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 23 2 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 25 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 26 1 0 0 0 0
19 48 1 0 0 0 0
20 24 2 0 0 0 0
21 27 2 0 0 0 0
21 28 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 31 2 0 0 0 0
26 32 1 0 0 0 0
27 29 1 0 0 0 0
27 54 1 0 0 0 0
28 30 2 0 0 0 0
28 55 1 0 0 0 0
29 33 2 0 0 0 0
30 33 1 0 0 0 0
30 58 1 0 0 0 0
31 34 1 0 0 0 0
31 59 1 0 0 0 0
32 36 2 0 0 0 0
32 60 1 0 0 0 0
34 37 2 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
36 37 1 0 0 0 0
36 65 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
39 71 1 0 0 0 0
39 72 1 0 0 0 0
39 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1S,2S,7R,8R,9S)-2-(4-hydroxy-3-methoxyphenyl)-1,7,8-tris(hydroxymethyl)-4-methoxy-1,2,6,7,8,9-hexahydrobenzo[e][1]benzofuran-9-yl]-2-methoxyphenol
4.2 InChl
InChI=1S/C30H34O9/c1-36-23-9-15(4-6-21(23)34)26-19(13-32)18(12-31)8-17-11-25(38-3)30-28(27(17)26)20(14-33)29(39-30)16-5-7-22(35)24(10-16)37-2/h4-7,9-11,18-20,26,29,31-35H,8,12-14H2,1-3H3/t18-,19-,20+,26+,29+/m0/s1
4.3 InChlKey
BEMKEMOWLZXDHN-QBBKHEGPSA-N
4.4 Canonical SMILES
COC1=C2C(=C3C(C(C(CC3=C1)CO)CO)C4=CC(=C(C=C4)O)OC)C(C(O2)C5=CC(=C(C=C5)O)OC)CO
4.5 lsomeric SMILES
COC1=C2C(=C3[C@@H]([C@H]([C@@H](CC3=C1)CO)CO)C4=CC(=C(C=C4)O)OC)[C@H]([C@H](O2)C5=CC(=C(C=C5)O)OC)CO
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
